Compound Detail

CHEMBL141863

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CCN1CCc2c(sc3ccccc23)C(c2ccccc2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL141863
Phase	Preclinical
Structure Type	MOL
InChI Key	QSIVEZLJXIOJFH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

307.5

MW (Da)

4.91

ALogP

HBA

HBD

3.2

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 6.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent dopamine transporter CHEMBL338	IC50	6.85	6.85	140.0	1
Sodium-dependent serotonin transporter CHEMBL313	IC50	6.52	6.52	300.0	1
D(3) dopamine receptor CHEMBL3138	IC50	6.22	6.22	600.0	1
Kappa-type opioid receptor CHEMBL3614	IC50	5.89	5.89	1300.0	1
Mu-type opioid receptor CHEMBL270	IC50	5.66	5.66	2200.0	1
D(1A) dopamine receptor CHEMBL265	IC50	5.52	5.52	3000.0	1
D(2) dopamine receptor CHEMBL339	IC50	5.3	5.3	5000.0	1
Glutamate NMDA receptor CHEMBL1907608	IC50	4.38	4.38	42000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent dopamine transporter	IC50	=	140.0	nM	6.85	relative affinity against dopamine transporter using WIN-35428 as radioligand	9804688
Sodium-dependent serotonin transporter	IC50	=	300.0	nM	6.52	relative affinity against serotonin transporter using RTI-55 as radioligand	9804688
D(3) dopamine receptor	IC50	=	600.0	nM	6.22	relative affinity against Dopamine receptor D3 in ventral striatum using [3H](+)...	9804688
Kappa-type opioid receptor	IC50	=	1300.0	nM	5.89	relative affinity against Opioid receptor kappa 1 in insular Ctx using [3H]U-695...	9804688
Mu-type opioid receptor	IC50	=	2200.0	nM	5.66	Relative affinity against Opioid receptor mu 1 in thalamus using [3H]DAMGO as ra...	9804688
D(1A) dopamine receptor	IC50	=	3000.0	nM	5.52	Relative affinity for Dopamine receptor D1 in striatum using [3H]SCH-23390	9804688
D(2) dopamine receptor	IC50	=	5000.0	nM	5.3	relative affinity against Dopamine receptor D2 in striatum using [3H]YM-09151-2 ...	9804688
Glutamate NMDA receptor	IC50	=	42000.0	nM	4.38	relative affinity against N-methyl-D-aspartate glutamate receptor in caudate usi...	9804688

PubMed	DOI	Target Context	# Activities
9804688	10.1021/jm980156y	Sodium-dependent dopamine transporter	1
9804688	10.1021/jm980156y	Sodium-dependent serotonin transporter	1
9804688	10.1021/jm980156y	D(1A) dopamine receptor	1
9804688	10.1021/jm980156y	D(2) dopamine receptor	1
9804688	10.1021/jm980156y	D(3) dopamine receptor	1
9804688	10.1021/jm980156y	Mu-type opioid receptor	1
9804688	10.1021/jm980156y	Kappa-type opioid receptor	1
9804688	10.1021/jm980156y	Glutamate NMDA receptor	1

Data from ChEMBL 36 via Core Engine